Structural Complex
Chemical ID: A1DCL
IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(2-ethyl-1,3-thiazol-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N=C2N(CCCCCO[PH](=O)O[PH](=O)OC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)c3ccccc3N3CC[C@H](c4cscn4)[C@@]23C(=O)N1
InChI: InChI=1S/C31H35N9O8P2S/c41-29-31-21(23-16-51-19-35-23)10-12-40(31)25-7-3-2-6-24(25)38(28(31)36-30(42)37-29)11-4-1-5-13-45-49(43)48-50(44)46-15-20-8-9-26(47-20)39-18-34-22-14-32-17-33-27(22)39/h2-3,6-7,14,16-21,26,49-50H,1,4-5,8-13,15H2,(H,37,41,42)/t20-,21+,26+,31-/m0/s1
InChI Key: HFHSJMYDRPGOQT-MFSWJWMJSA-N
Physiochemical Descriptor:
Formula: C35 H44 N10 O16 P2 S
Molecular weight: 954.794
Hydrogen Bond Acceptor: 22
Hydrogen Bond Donor: 10
Rotatable Bonds: 15
Heavy Atoms: 64
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(2-ethyl-1,3-thiazol-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 3.1.0.0 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(1~{S},2~{S},4~{R})-2-(2-ethyl-1,3-thiazol-4-yl)-8,9-dimethyl-4-oxidanyl-15,17-bis(oxidanylidene)-5,12,14,16-tetrazatetracyclo[11.4.0.0^{1,5}.0^{6,11}]heptadeca-6(11),7,9,13-tetraen-12-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCc1nc(cs1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C132
InChI InChI 1.06 InChI=1S/C35H44N10O16P2S/c1-4-23-40-17(11-64-23)16-7-24(48)45-19-6-15(3)14(2)5-18(19)43(32-35(16,45)33(52)42-34(53)41-32)8-20(46)26(49)21(47)9-58-62(54,55)61-63(56,57)59-10-22-27(50)28(51)31(60-22)44-13-39-25-29(36)37-12-38-30(25)44/h5-6,11-13,16,20-22,24,26-28,31,46-51H,4,7-10H2,1-3H3,(H,54,55)(H,56,57)(H2,36,37,38)(H,42,52,53)/t16-,20+,21-,22-,24-,26+,27-,28-,31-,35+/m1/s1
InChIKey InChI 1.06 FRWDRNSIFBXXQK-ILLVBOIVSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1scc(n1)[C@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238
SMILES CACTVS 3.385 CCc1scc(n1)[CH]2C[CH](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C]238
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCc1nc(cs1)[C@H]2C[C@H](N3[C@@]24C(=O)NC(=O)N=C4N(c5c3cc(c(c5)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 CCc1nc(cs1)C2CC(N3C24C(=O)NC(=O)N=C4N(c5c3cc(c(c5)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O)O
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